全原子分子动力学分析在水中的聚氧乙烯基乙烯的自组过程
Kotaro Iwasaki1,2, Hiromi Baba1,2, Tetsuro Nagai3
1Translational Research Department, Maruho Co., Ltd., 93 Chudoji Awatacho, Shimogyo-ku, Kyoto 600-8815, Japan.
The journal of physical chemistry. B
|June 2, 2025
概括
全原子分子动力学 (AAMD) 模拟准确地预测了非离子表面活性剂的自我组装和微粒形成. 这种计算方法为优化乳化产品的实验选提供了更快的替代方案.
科学领域:
- 物理化学 物理化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 优化乳化产品 (药品,化品) 需要广泛的实验选,因为复杂的配方.
- 需要有效的in silico方法来预测表面活性剂聚合特性.
研究的目的:
- 评估全原子分子动力学 (AAMD) 模拟用于预测非离子表面活性剂的聚合性能的适用性.
- 调查聚氧乙烯乙烯 (CmEO n) 的自我组装动力学和微粒形成.
主要方法:
- 所有原子分子动力学 (AAMD) 模拟是在多氧乙烯乙烯 (CmEO n) 的水溶液上进行的,其 (m=6-14) 和多氧乙烯 (n=3-9) 链长度各不相同.
- 模拟覆盖了300 K至340 K的温度范围,分析了大约100 ns的微粒形成动态.
主要成果:
- AAMD模拟显示,CmEO n单体在100 ns内自组成小的,不那么球形的微粒,其中水友链面向水,水链向内.
- 微粒随后合并形成更大,更球形的结构.
- 聚合数随温度和基链长度而增加,但随着聚氧乙烯链长度而减少.
结论:
- AAMD模拟成功预测了非离子表面活性剂的聚合行为和菌形成.
- 模拟结果与实验观察结果一致,验证了AAMD作为预测表面活性剂溶液物理性质的强大工具.
相关概念视频
Free-Radical Chain Reaction and Polymerization of Alkenes
7.7K
The conversion of alkenes to macromolecules called polymers is a reaction of high commercial importance. The structure of the polymer is defined by a repeating unit, while the terminal groups are considered insignificant. The average degree of polymerization represents the number of repeating units in the polymer molecule and is denoted by the subscript n.
7.7K
Molecular Weight of Step-Growth Polymers
2.2K
Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
2.2K
Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
8.4K
The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
8.4K
Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)
1.9K
Acyclic diene metathesis polymerization or ADMET polymerization involves cross-metathesis of terminal dienes, such as 1,8-nonadiene, to give linear unsaturated polymer and ethylene. As ADMET is a reversible process, the formed ethylene gas must be removed from the reaction mixture to complete the polymerization process.
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
1.9K
Colloids
17.4K
Children at play often make suspensions such as mixtures of mud and water, flour and water, or a suspension of solid pigments in water known as tempera paint. These suspensions are heterogeneous mixtures composed of relatively large particles that are visible to the naked eye or can be seen with a magnifying glass. They are cloudy, and the suspended particles settle out after mixing. On the other hand, a solution is a homogeneous mixture in which no settling occurs and in which the dissolved...
17.4K


